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Information card for entry 1547496
Preview
| Coordinates | 1547496.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H52 Br2 N2 Ni |
|---|---|
| Calculated formula | C58 H52 Br2 N2 Ni |
| SMILES | Br[Ni]1(Br)[N](=C2C(=[N]1c1c(cccc1CC)CC)c1c3c2cccc3ccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)(C)C)C(c1ccccc1)c1ccccc1 |
| Title of publication | Ultra-high molecular weight elastomeric polyethylene using an electronically and sterically enhanced nickel catalyst |
| Authors of publication | Mahmood, Qaiser; Zemg, Yanning; Yue, Erlin; Solan, Gregory; Liang, Tongling; Sun, Wen Hua |
| Journal of publication | Polym. Chem. |
| Year of publication | 2017 |
| a | 10.452 ± 0.002 Å |
| b | 19.191 ± 0.004 Å |
| c | 12.944 ± 0.003 Å |
| α | 90° |
| β | 91.09 ± 0.03° |
| γ | 90° |
| Cell volume | 2595.9 ± 0.9 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0486 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201549 (current) | 2017-09-30 | cif/ Adding structures of 1547494, 1547495, 1547496 via cif-deposit CGI script. |
1547496.cif |
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Users of the data should acknowledge the original authors of the
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